(4-amino-5-chloro-2-methoxyphenyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone

C21H26ClN3O2 — CID 119897004

IUPAC(4-amino-5-chloro-2-methoxyphenyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1cc(N)c(Cl)cc1C(=O)N1CCC(C)N(Cc2ccccc2)CC1
InChIInChI=1S/C21H26ClN3O2/c1-15-8-9-24(10-11-25(15)14-16-6-4-3-5-7-16)21(26)17-12-18(22)19(23)13-20(17)27-2/h3-7,12-13,15H,8-11,14,23H2,1-2H3
InChIKeyPPLLFHVHZXQRAJ-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.67
Rot. Bonds4

About (4-amino-5-chloro-2-methoxyphenyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone

(4-amino-5-chloro-2-methoxyphenyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 119897004) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is (4-amino-5-chloro-2-methoxyphenyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-5-chloro-2-methoxyphenyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone
PubChem CID119897004
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name(4-amino-5-chloro-2-methoxyphenyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1cc(N)c(Cl)cc1C(=O)N1CCC(C)N(Cc2ccccc2)CC1
InChIInChI=1S/C21H26ClN3O2/c1-15-8-9-24(10-11-25(15)14-16-6-4-3-5-7-16)21(26)17-12-18(22)19(23)13-20(17)27-2/h3-7,12-13,15H,8-11,14,23H2,1-2H3
InChIKeyPPLLFHVHZXQRAJ-UHFFFAOYSA-N
XLogP3.67
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (4-amino-5-chloro-2-methoxyphenyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone with MolForge

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Related Compounds

(4-amino-5-chloro-2-methoxyphenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 90104894
(4-amino-5-chloro-2-methoxyphenyl)-(4-phenoxypiperidin-1-yl)methanone;hydrochloride
CID 119725126
N-[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]benzamide;hydrochloride
CID 119698241
[4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
CID 119673070
1-(4-amino-5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide;hydrochloride
CID 119673960
(4-amino-5-chloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110465007
4-amino-N-[(4-benzylthiomorpholin-3-yl)methyl]-5-chloro-2-methoxybenzamide
CID 10024275
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl) 4-amino-5-chloro-2-methoxybenzoate
CID 14403219
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
(4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838920
N-(4-amino-5-chloro-2-methoxybenzoyl)-1-benzylpiperidin-4-amine oxide
CID 21121278
(4-amino-5-chloro-2-methoxyphenyl)-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 119851808

Frequently Asked Questions

What is the IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone (CID 119897004) is (4-amino-5-chloro-2-methoxyphenyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4-amino-5-chloro-2-methoxyphenyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4-amino-5-chloro-2-methoxyphenyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone is COc1cc(N)c(Cl)cc1C(=O)N1CCC(C)N(Cc2ccccc2)CC1.
What is the InChIKey of (4-amino-5-chloro-2-methoxyphenyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is PPLLFHVHZXQRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-15-8-9-24(10-11-25(15)14-16-6-4-3-5-7-16)21(26)17-12-18(22)19(23)13-20(17)27-2/h3-7,12-13,15H,8-11,14,23H2,1-2H3.
What are the key properties of (4-amino-5-chloro-2-methoxyphenyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone?
(4-amino-5-chloro-2-methoxyphenyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 387.91 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-chloro-2-methoxyphenyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 119897004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).